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“Position-dependent effect of non-magnetic impurities on superconducting properties of nanowires”. Zhang L-F, Covaci L, Peeters FM, Europhysics letters 109, 17010 (2015). http://doi.org/10.1209/0295-5075/109/17010
Abstract: Anderson's theorem states that non-magnetic impurities do not change the bulk properties of conventional superconductors. However, as the dimensionality is reduced, the effect of impurities becomes more significant. Here we investigate superconducting nanowires with diameter comparable to the Fermi wavelength $\lambda_F$ (which is less than the superconducting coherence length) by using a microscopic description based on the Bogoliubov-de Gennes method. We find that: 1) impurities strongly affect the superconducting properties, 2) the effect is impurity position dependent, and 3) it exhibits opposite behavior for resonant and off-resonant wire widths. We show that this is due to the interplay between the shape resonances of the order parameter and the subband energy spectrum induced by the lateral quantum confinement. These effects can be used to manipulate the Josephson current, filter electrons by subband and investigate the symmetries of the superconducting subband gaps.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.957
Times cited: 7
DOI: 10.1209/0295-5075/109/17010
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“Mechanistic Insight into the Photocatalytic Working of Fluorinated Anatase {001} Nanosheets”. Kus M, Altantzis T, Vercauteren S, Caretti I, Leenaerts O, Batenburg KJ, Mertens M, Meynen V, Partoens B, Van Doorslaer S, Bals S, Cool P, The journal of physical chemistry: C : nanomaterials and interfaces 121, 26275 (2017). http://doi.org/10.1021/acs.jpcc.7b05586
Abstract: Anatase nanosheets with exposed {001} facets
have gained increasing interest for photocatalytic applications. To
fully understand the structure-to-activity relation, combined
experimental and computational methods have been exploited.
Anatase nanosheets were prepared under hydrothermal conditions
in the presence of fluorine ions. High resolution scanning
transmission electron microscopy was used to fully characterize
the synthesized material, confirming the TiO2 nanosheet
morphology. Moreover, the surface structure and composition
of a single nanosheet could be determined by annular bright-field
scanning transmission electron microscopy (ABF-STEM) and
STEM electron energy loss spectroscopy (STEM-EELS). The photocatalytic activity was tested for the decomposition of organic
dyes rhodamine 6G and methyl orange and compared to a reference TiO2 anatase sample. The anatase nanosheets with exposed
{001} facets revealed a significantly lower photocatalytic activity compared to the reference. In order to understand the
mechanism for the catalytic performance, and to investigate the role of the presence of F−, light-induced electron paramagnetic
resonance (EPR) experiments were performed. The EPR results are in agreement with TEM, proving the presence of Ti3+
species close to the surface of the sample and allowing the analysis of the photoinduced formation of paramagnetic species.
Further, ab initio calculations of the anisotropic effective mass of electrons and electron holes in anatase show a very high effective
mass of electrons in the [001] direction, having a negative impact on the mobility of electrons toward the {001} surface and thus
the photocatalysis. Finally, motivated by the experimental results that indicate the presence of fluorine atoms at the surface, we
performed ab initio calculations to determine the position of the band edges in anatase slabs with different terminations of the
{001} surface. The presence of fluorine atoms near the surface is shown to strongly shift down the band edges, which indicates
another reason why it can be expected that the prepared samples with a large amount of {001} surface, but with fluorine atoms
near the surface, show only a low photocatalytic activity.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Laboratory of adsorption and catalysis (LADCA)
Impact Factor: 4.536
Times cited: 20
DOI: 10.1021/acs.jpcc.7b05586
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“Computing optical properties of ultra-thin crystals”. Sahin H, Torun E, Bacaksiz C, Horzum S, Kang J, Senger RT, Peeters FM, Wiley Interdisciplinary Reviews: Computational Molecular Science 6, 351 (2016). http://doi.org/10.1002/wcms.1252
Abstract: An overview is given of recent advances in experimental and theoretical understanding of optical properties of ultra-thin crystal structures (graphene, phosphorene, silicene, MoS2 , MoSe2, WS2, WSe2, h-AlN, h-BN, fluorographene, and graphane). Ultra-thin crystals are atomically thick-layered crystals that have unique properties which differ from their 3D counterpart. Because of the difficulties in the synthesis of few-atom-thick crystal structures, which are thought to be the main building blocks of future nanotechnology, reliable theoretical predictions of their electronic, vibrational, and optical properties are of great importance. Recent studies revealed the reliable predictive power of existing theoretical approaches based on density functional theory. (C) 2016 John Wiley & Sons, Ltd WIREs Comput Mol Sci 2016, 6:351-368. doi: 10.1002/wcms.1252 For further resources related to this article, please visit the .
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 14.016
Times cited: 14
DOI: 10.1002/wcms.1252
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“Trions in quantum wells”. Peeters FM, Riva C, Varga K, Physica: B : condensed matter 300, 139 (2001). http://doi.org/10.1016/S0921-4526(01)00577-4
Abstract: An overview is given of our investigation of the energy levels and of the correlation functions of the negatively and positively charged excitons (also called trions) in quantum wells in the presence of a perpendicular magnetic field, A detailed comparison is made with available experimental data in III-V and II-VI semiconductor quantum wells. (C) 2001 Elsevier Science B.V. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.386
Times cited: 31
DOI: 10.1016/S0921-4526(01)00577-4
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“Electric-field-induced structural changes in water confined between two graphene layers”. Fernandez MS, Peeters FM, Neek-Amal M, Physical review B 94, 045436 (2016). http://doi.org/10.1103/PHYSREVB.94.045436
Abstract: An external electric field changes the physical properties of polar liquids due to the reorientation of their permanent dipoles. Using molecular dynamics simulations, we predict that an in-plane electric field applied parallel to the channel polarizes water molecules which are confined between two graphene layers, resulting in distinct ferroelectricity and electrical hysteresis. We found that electric fields alter the in-plane order of the hydrogen bonds: Reversing the electric field does not restore the system to the nonpolar initial state, instead a residual dipole moment remains in the system. The square-rhombic structure of 2D ice is transformed into two rhombic-rhombic structures. Our study provides insights into the ferroelectric state of water when confined in nanochannels and shows how this can be tuned by an electric field.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 31
DOI: 10.1103/PHYSREVB.94.045436
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“Velocimetry of superconducting vortices based on stroboscopic resonances”. Jelić, ZL, Milošević, MV, Silhanek AV, Scientific reports 6, 35687 (2016). http://doi.org/10.1038/SREP35687
Abstract: An experimental determination of the mean vortex velocity in superconductors mostly relies on the measurement of flux-flow resistance with magnetic field, temperature, or driving current. In the present work we introduce a method combining conventional transport measurements and a frequency-tuned flashing pinning potential to obtain reliable estimates of the vortex velocity. The proposed device is characterized using the time-dependent Ginzburg-Landau formalism, where the velocimetry method exploits the resonances in mean vortex dissipation when temporal commensuration occurs between the vortex crossings and the flashing potential. We discuss the sensitivity of the proposed technique on applied current, temperature and heat diffusion, as well as the vortex core deformations during fast motion.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 4.259
Times cited: 22
DOI: 10.1038/SREP35687
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“Multiple flux jumps and irreversible behavior of thin Al superconducting rings”. Vodolazov DY, Peeters FM, Dubonos SV, Geim AK, Physical review : B : condensed matter and materials physics 67, 054506 (2003). http://doi.org/10.1103/PhysRevB.67.054506
Abstract: An experimental and theoretical investigation was made of flux jumps and irreversible magnetization curves of mesoscopic Al superconducting rings. In the small magnetic-field region the change of vorticity with magnetic field can be larger than unity. This behavior is connected with the existence of several metastable states of different vorticities. The intentional introduction of a defect in the ring has a large effect on the size of the flux jumps. Calculations based on the time-dependent Ginzburg-Landau model allows us to explain the experimental results semiquantitatively.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 49
DOI: 10.1103/PhysRevB.67.054506
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“On the nature of ferromagnetism in diluted magnetic semiconductors : GaAs:Mn”. Krstajic PM, Ivanov VA, Peeters FM, Fleurov V, Kikoin K, Europhysics letters 61, 235 (2003). http://doi.org/10.1209/epl/i2003-00224-x
Abstract: An energy level diagram is constructed on the basis of a microscopic Hamiltonian proposed for a description of interacting manganese impurities in diluted magnetic semiconductors (DMS). It is shown that ferromagnetism in p-type III-V DMS is governed by the strong hybridization of Mn2+-electrons with the mobile holes and localized states near the top of the valence band. The Curie temperature estimated from the proposed kinematic exchange agrees with the experiments on GaAs:Mn. The model is also applicable to the GaP:Mn system.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.957
Times cited: 38
DOI: 10.1209/epl/i2003-00224-x
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“Conductance fluctuations of monolayer GeSnH2$ in the topological phase using a low-energy effective tight-binding Hamiltonian”. Aslani Z, Sisakht ET, Fazileh F, Ghorbanfekr-Kalashami H, Peeters FM, Physical review B 99, 115421 (2019). http://doi.org/10.1103/PHYSREVB.99.115421
Abstract: An effective tight-binding (TB) Hamiltonian for monolayer GeSnH2 is constructed which has an inversion-asymmetric honeycomb structure. The low-energy band structure of our TB model agrees very well with previous ab initio calculations even under biaxial tensile strain. Our model predicts a phase transition at 7.5% biaxial tensile strain in agreement with DFT calculations. Upon 8.5% strain the system exhibits a band gap of 134 meV, suitable for room temperature applications. It is shown that an external applied magnetic field produces a special phase which is a combination of the quantum Hall (QH) and quantum spin Hall (QSH) phases; and at a critical magnetic field strength the QSH phase completely disappears. The topological nature of the phase transition is confirmed from: (1) the calculation of the Z(2) topological invariant, and (2) quantum transport properties of disordered GeSnH2 nanoribbons which allows us to determine the universality class of the conductance fluctuations. The application of an external applied magnetic field reduces the conductance fluctuations by a factor of root 2.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 3
DOI: 10.1103/PHYSREVB.99.115421
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“Networks of quantum nanorings : programmable spintronic devices”. Földi P, Kálmán O, Benedict MG, Peeters FM, Nano letters 8, 2556 (2008). http://doi.org/10.1021/nl801858a
Abstract: An array of quantum rings with local (ring by ring) modulation of the spin orbit interaction (SOI) can lead to novel effects in spin state transformation of electrons. It is shown that already small (3 x 3, 5 x 5) networks are remarkably versatile from this point of view: Working in a given network geometry, the input current can be directed to any of the output ports, simply by changing the SOI strengths by external gate voltages. Additionally, the same network with different SOI strengths can be completely analogous to the Stern-Gerlach device, exhibiting spatial-spin entanglement.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 12.712
Times cited: 76
DOI: 10.1021/nl801858a
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“Spectroscopy of snake states using a graphene Hall bar”. Milovanović, SP, Masir MR, Peeters FM, Applied physics letters 103, 233502 (2013). http://doi.org/10.1063/1.4838557
Abstract: An approach to observe snake states in a graphene Hall bar containing a pn-junction is proposed. The magnetic field dependence of the bend resistance in a ballistic graphene Hall bar structure containing a tilted pn-junction oscillates as a function of applied magnetic field. We show that each oscillation is due to a specific snake state that moves along the pn-interface. Furthermore, depending on the value of the magnetic field and applied potential, we can control the lead in which the electrons will end up and hence control the response of the system.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.411
Times cited: 15
DOI: 10.1063/1.4838557
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“Electronic and optical properties of a circular graphene quantum dot in a magnetic field : influence of the boundary conditions”. Grujić, M, Zarenia M, Chaves A, Tadić, M, Farias GA, Peeters FM, Physical review : B : condensed matter and materials physics 84, 205441 (2011). http://doi.org/10.1103/PhysRevB.84.205441
Abstract: An analytical approach, using the Dirac-Weyl equation, is implemented to obtain the energy spectrum and optical absorption of a circular graphene quantum dot in the presence of an external magnetic field. Results are obtained for the infinite-massand zigzag boundary conditions. We found that the energy spectrum of a dot with the zigzag boundary condition exhibits a zero-energy band regardless of the value of the magnetic field, while for the infinite-mass boundary condition, the zero-energy states appear only for high magnetic fields. The analytical results are compared to those obtained from the tight-binding model: (i) we show the validity range of the continuum model and (ii) we find that the continuum model with the infinite-mass boundary condition describes rather well its tight-binding analog, which can be partially attributed to the blurring of the mixed edges by the staggered potential.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 78
DOI: 10.1103/PhysRevB.84.205441
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“Superconductivity in gallenene”. Petrov M, Bekaert J, Milošević, MV, 2d Materials 8, 035056 (2021). http://doi.org/10.1088/2053-1583/AC0713
Abstract: Among the large variety of two-dimensional (2D) materials discovered to date, elemental monolayers that host superconductivity are very rare. Using ab initio calculations we show that recently synthesized gallium monolayers, coined gallenene, are intrinsically superconducting through electron-phonon coupling. We reveal that Ga-100 gallenene, a planar monolayer isostructural with graphene, is the structurally simplest 2D superconductor to date, furthermore hosting topological edge states due to its honeycomb structure. Our anisotropic Eliashberg calculations show distinctly three-gap superconductivity in Ga-100, in contrast to the alternative buckled Ga-010 gallenene which presents a single anisotropic superconducting gap. Strikingly, the critical temperature (T ( c )) of gallenene is in the range of 7-10 K, exceeding the T ( c ) of bulk gallium from which it is exfoliated. Finally we explore chemical functionalization of gallenene with hydrogen, and report induced multigap superconductivity with an enhanced T ( c ) in the resulting gallenane compound.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 6.937
Times cited: 8
DOI: 10.1088/2053-1583/AC0713
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“Three-dimensional electron-hole superfluidity in a superlattice close to room temperature”. Van der Donck M, Conti S, Perali A, Hamilton AR, Partoens B, Peeters FM, Neilson D, Physical Review B 102, 060503 (2020). http://doi.org/10.1103/PHYSREVB.102.060503
Abstract: Although there is strong theoretical and experimental evidence for electron-hole superfluidity in separated sheets of electrons and holes at low T, extending superfluidity to high T is limited by strong two-dimensional fluctuations and Kosterlitz-Thouless effects. We show this limitation can be overcome using a superlattice of alternating electron- and hole-doped semiconductor monolayers. The superfluid transition in a three-dimensional superlattice is not topological, and for strong electron-hole pair coupling, the transition temperature T-c can be at room temperature. As a quantitative illustration, we show T-c can reach 270 K for a superfluid in a realistic superlattice of transition metal dichalcogenide monolayers.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.7
Times cited: 8
DOI: 10.1103/PHYSREVB.102.060503
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“Origin of ultralow phonon transport and strong anharmonicity in lead-free halide perovskites”. Pandey T, Du M-H, Parker DS, Lindsay L, Materials Today Physics 28, 100881 (2022). http://doi.org/10.1016/J.MTPHYS.2022.100881
Abstract: All-inorganic lead-free halide double perovskites offer a promising avenue toward non-toxic, stable optoelec-tronic materials, properties that are missing in their prominent lead-containing counterparts. Their large ther-mopowers and high carrier mobilities also make them promising for thermoelectric applications. Here, we present a first-principles study of the lattice vibrations and thermal transport behaviors of Cs2SnI6 and gamma-CsSnI3, two prototypical compounds in this materials class. We show that conventional static zero temperature density functional theory (DFT) calculations severely underestimate the lattice thermal conductivities (kappa l) of these compounds, indicating the importance of dynamical effects. By calculating anharmonic renormalized phonon dispersions, we show that some optic phonons significantly harden with increasing temperature (T), which reduces the scattering of heat carrying phonons and enhances calculated kappa l values when compared with standard zero temperature DFT. Furthermore, we demonstrate that coherence contributions to kappa l, arising from wave like phonon tunneling, are important in both compounds. Overall, calculated kappa l with temperature-dependent inter-atomic force constants, built from particle and coherence contributions, are in good agreement with available measured data, for both magnitude and temperature dependence. Large anharmonicity combined with low phonon group velocities yield ultralow kappa l values, with room temperature values of 0.26 W/m-K and 0.72 W/m-K predicted for Cs2SnI6 and gamma-CsSnI3, respectively. We further show that the lattice dynamics of these compounds are highly anharmonic, largely mediated by rotation of the SnI6 octahedra and localized modes originating from Cs rattling motion. These thermal characteristics combined with their previously computed excellent electronic properties make these perovskites promising candidates for optoelectronic and room temperature thermoelectric applications.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 11.5
DOI: 10.1016/J.MTPHYS.2022.100881
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“Distinctive magnetic properties of CrI3 and CrBr3 monolayers caused by spin-orbit coupling”. Bacaksiz C, Šabani D, Menezes RM, Milošević, MV, Physical Review B 103, 125418 (2021). http://doi.org/10.1103/PhysRevB.103.125418
Abstract: After the discovery of magnetism in monolayer CrI3, the magnetic properties of different 2D materials from the chromium-trihalide family are intuitively assumed to be similar, yielding magnetic anisotropy from the spin-orbit coupling on halide ligands. Here we reveal significant differences between the CrI3 and CrBr3 magnetic monolayers in their magnetic anisotropy, resulting Curie temperature, hysteresis in external magnetic field, and evolution of magnetism with strain, all predominantly attributed to distinctly different interplay of atomic contributions to spin-orbit coupling in two materials.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 18
DOI: 10.1103/PhysRevB.103.125418
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“Aluminum and lithium sulfur batteries : a review of recent progress and future directions”. Akgenc B, Sarikurt S, Yagmurcukardes M, Ersan F, Journal Of Physics-Condensed Matter 33, 253002 (2021). http://doi.org/10.1088/1361-648X/ABFA5E
Abstract: Advanced materials with various micro-/nanostructures have attracted plenty of attention for decades in energy storage devices such as rechargeable batteries (ion- or sulfur based batteries) and supercapacitors. To improve the electrochemical performance of batteries, it is uttermost important to develop advanced electrode materials. Moreover, the cathode material is also important that it restricts the efficiency and practical application of aluminum-ion batteries. Among the potential cathode materials, sulfur has become an important candidate material for aluminum-ion batteries cause of its considerable specific capacity. Two-dimensional materials are currently potential candidates as electrodes from lab-scale experiments to possible pragmatic theoretical studies. In this review, the fundamental principles, historical progress, latest developments, and major problems in Li-S and Al-S batteries are reviewed. Finally, future directions in terms of the experimental and theoretical applications have prospected.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
DOI: 10.1088/1361-648X/ABFA5E
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“Effect of zinc oxide modification by indium oxide on microstructure, adsorbed surface species, and sensitivity to CO”. Marikutsa A, Rumyantseva M, Gaskov A, Batuk M, Hadermann J, Sarmadian N, Saniz R, Partoens B, Lamoen D, Frontiers in materials 6 (2019). http://doi.org/10.3389/FMATS.2019.00043
Abstract: Additives in semiconductor metal oxides are commonly used to improve sensing behavior of gas sensors. Due to complicated effects of additives on the materials microstructure, adsorption sites and reactivity to target gases the sensing mechanism with modified metal oxides is a matter of thorough research. Herein, we establish the promoting effect of nanocrystalline zinc oxide modification by 1-7 at.% of indium on the sensitivity to CO gas due to improved nanostructure dispersion and concentration of active sites. The sensing materials were synthesized via an aqueous coprecipitation route. Materials composition, particle size and BET area were evaluated using X-ray diffraction, nitrogen adsorption isotherms, high-resolution electron microscopy techniques and EDX-mapping. Surface species of chemisorbed oxygen, OH-groups, and acid sites were characterized by probe molecule techniques and infrared spectroscopy. It was found that particle size of zinc oxide decreased and the BET area increased with the amount of indium oxide. The additive was observed as amorphous indium oxide segregated on agglomerated ZnO nanocrystals. The measured concentration of surface species was higher on In2O3-modified zinc oxide. With the increase of indium oxide content, the sensor response of ZnO/In2O3 to CO was improved. Using in situ infrared spectroscopy, it was shown that oxidation of CO molecules was enhanced on the modified zinc oxide surface. The effect of modifier was attributed to promotion of surface OH-groups and enhancement of CO oxidation on the segregated indium ions, as suggested by DFT in previous work.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Times cited: 11
DOI: 10.3389/FMATS.2019.00043
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“Ultrasensitive acoustic graphene plasmons in a graphene-transition metal dichalcogenide heterostructure : strong plasmon-phonon coupling and wavelength sensitivity enhanced by a metal screen”. Lavor IR, Tao ZH, Dong HM, Chaves A, Peeters FM, Milošević, MV, Carbon 228, 119401 (2024). http://doi.org/10.1016/J.CARBON.2024.119401
Abstract: Acoustic plasmons in graphene exhibit strong confinement induced by a proximate metal surface and hybridize with phonons of transition metal dichalcogenides (TMDs) when these materials are combined in a van der Waals heterostructure, thus forming screened graphene plasmon-phonon polaritons (SGPPPs), a type of acoustic mode. While SGPPPs are shown to be very sensitive to the dielectric properties of the environment, enhancing the SGPPPs coupling strength in realistic heterostructures is still challenging. Here we employ the quantum electrostatic heterostructure model, which builds upon the density functional theory calculations for monolayers, to show that the use of a metal as a substrate for graphene-TMD heterostructures (i) vigorously enhances the coupling strength between acoustic plasmons and the TMD phonons, and (ii) markedly improves the sensitivity of the plasmon wavelength on the structural details of the host platform in real space, thus allowing one to use the effect of environmental screening on acoustic plasmons to probe the structure and composition of a van der Waals heterostructure down to the monolayer resolution.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 10.9
DOI: 10.1016/J.CARBON.2024.119401
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Taghizadeh Sisakht E (2019) Tight-binding investigation of the electronic properties of phosphorene and phosphorene nanoribbons. 150 p
Abstract: abstract not available
Keywords: Doctoral thesis; Condensed Matter Theory (CMT)
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Nakhaee M (2020) Tight-binding model for two-dimensional materials. 139 p
Abstract: abstract not available
Keywords: Doctoral thesis; Condensed Matter Theory (CMT)
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“Electronic and valleytronic properties of crystalline boron-arsenide tuned by strain and disorder”. Craco L, Carara SS, Barboza E da S, Milošević, MV, Pereira TAS, RSC advances 13, 17907 (2023). http://doi.org/10.1039/D3RA00898C
Abstract: Ab initio density functional theory (DFT) and DFT plus coherent potential approximation (DFT + CPA) are employed to reveal, respectively, the effect of in-plane strain and site-diagonal disorder on the electronic structure of cubic boron arsenide (BAs). It is demonstrated that tensile strain and static diagonal disorder both reduce the semiconducting one-particle band gap of BAs, and a V-shaped p-band electronic state emerges – enabling advanced valleytronics based on strained and disordered semiconducting bulk crystals. At biaxial tensile strains close to 15% the valence band lineshape relevant for optoelectronics is shown to coincide with one reported for GaAs at low energies. The role played by static disorder on the As sites is to promote p-type conductivity in the unstrained BAs bulk crystal, consistent with experimental observations. These findings illuminate the intricate and interdependent changes in crystal structure and lattice disorder on the electronic degrees of freedom of semiconductors and semimetals.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.9
DOI: 10.1039/D3RA00898C
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“Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene : stability and electronic and phonon properties”. Sivek J, Sahin H, Partoens B, Peeters FM, Physical review : B : condensed matter and materials physics 87, 085444 (2013). http://doi.org/10.1103/PhysRevB.87.085444
Abstract: Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of siliconsilicenewith B, N, Al, or P atoms. The structural, electronic, magnetic, and vibrational properties are reported. The most preferable adsorption sites are found to be valley, bridge, valley and hill sites for B, N, Al, and P adatoms, respectively. All the relaxed systems with adsorbed/substituted atoms exhibit metallic behavior with strongly bonded B, N, Al, and P atoms accompanied by an appreciable electron transfer from silicene to the B, N, and P adatom/substituent. The Al atoms exhibit opposite charge transfer, with n-type doping of silicene and weaker bonding. The adatoms/substituents induce characteristic branches in the phonon spectrum of silicene, which can be probed by Raman measurements. Using molecular dynamics, we found that the systems under study are stable up to at least T=500 K. Our results demonstrate that silicene has a very reactive and functionalizable surface.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 169
DOI: 10.1103/PhysRevB.87.085444
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“First-principles investigation of bilayer fluorographene”. Sivek J, Leenaerts O, Partoens B, Peeters FM, The journal of physical chemistry: C : nanomaterials and interfaces 116, 19240 (2012). http://doi.org/10.1021/jp3027012
Abstract: Ab initio calculations within the density functional theory formalism are performed to investigate the stability and electronic properties of fluorinated bilayer graphene (bilayer fluorographene). A comparison is made to previously investigated graphane, bilayer graphane, and fluorographene. Bilayer fluorographene is found to be a much more stable material than bilayer graphane. Its electronic band structure is similar to that of monolayer fluorographene, but its electronic band gap is significantly larger (about 1 eV). We also calculate the effective masses around the Gamma-point for fluorographene and bilayer fluorographene and find that they are isotropic, in contrast to earlier reports. Furthermore, it is found that bilayer fluorographene is almost as strong as graphene, as its 2D Young's modulus is approximately 300 N m(-1).
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 4.536
Times cited: 39
DOI: 10.1021/jp3027012
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“Functionalization of single-layer TaS₂, and formation of ultrathin Janus structures”. Kahraman Z, Yagmurcukardes M, Sahin H, Journal Of Materials Research 35, 1397 (2020). http://doi.org/10.1557/JMR.2020.64
Abstract: Ab initio calculations are performed to investigate the structural, vibrational, electronic, and piezoelectric properties of functionalized single layers of TaS2. We find that single-layer TaS2 is a suitable host material for functionalization via fluorination and hydrogenation. The one-side fluorinated (FTaS2) and hydrogenated (HTaS2) single layers display indirect gap semiconducting behavior in contrast to bare metallic TaS2. On the other hand, it is shown that as both surfaces of TaS2 are saturated anti-symmetrically, the formed Janus structure is a dynamically stable metallic single layer. In addition, it is revealed that out-of-plane piezoelectricity is created in all anti-symmetric structures. Furthermore, the Janus-type single-layer has the highest specific heat capacity to which longitudinal and transverse acoustical phonon modes have contribution at low temperatures. Our findings indicate that single-layer TaS2 is suitable for functionalization via H and F atoms that the formed, anti-symmetric structures display distinctive electronic, vibrational, and piezoelectric properties.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.7
Times cited: 1
DOI: 10.1557/JMR.2020.64
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“Inter-ribbon tunneling in graphene: An atomistic Bardeen approach”. Van de Put ML, Vandenberghe WG, Sorée B, Magnus W, Fischetti MV, Journal of applied physics 119, 214306 (2016). http://doi.org/10.1063/1.4953148
Abstract: A weakly coupled system of two crossed graphene nanoribbons exhibits direct tunneling due to the overlap of the wavefunctions of both ribbons. We apply the Bardeen transfer Hamiltonian formalism, using atomistic band structure calculations to account for the effect of the atomic structure on the tunneling process. The strong quantum-size confinement of the nanoribbons is mirrored by the one-dimensional character of the electronic structure, resulting in properties that differ significantly from the case of inter-layer tunneling, where tunneling occurs between bulk two-dimensional graphene sheets. The current-voltage characteristics of the inter-ribbon tunneling structures exhibit resonance, as well as stepwise increases in current. Both features are caused by the energetic alignment of one-dimensional peaks in the density-of-states of the ribbons. Resonant tunneling occurs if the sign of the curvature of the coupled energy bands is equal, whereas a step-like increase in the current occurs if the signs are opposite. Changing the doping modulates the onset-voltage of the effects as well as their magnitude. Doping through electrostatic gating makes these structures promising for application towards steep slope switching devices. Using the atomistic empirical pseudopotentials based Bardeen transfer Hamiltonian method, inter-ribbon tunneling can be studied for the whole range of two-dimensional materials, such as transition metal dichalcogenides. The effects of resonance and of step-like increases in the current we observe in graphene ribbons are also expected in ribbons made from these alternative two-dimensional materials, because these effects are manifestations of the one-dimensional character of the density-of-states. Published by AIP Publishing.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
Times cited: 6
DOI: 10.1063/1.4953148
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“Wave-packet scattering at a normal-superconductor interface in two-dimensional materials : a generalized theoretical approach”. Linard FJA, Moura VN, Covaci L, Milošević, MV, Chaves A, Physical review B 107, 165306 (2023). http://doi.org/10.1103/PHYSREVB.107.165306
Abstract: A wave-packet time evolution method, based on the split-operator technique, is developed to investigate the scattering of quasiparticles at a normal-superconductor interface of arbitrary profile and shape. As a practical application, we consider a system where low-energy electrons can be described as Dirac particles, which is the case for most two-dimensional materials, such as graphene and transition-metal dichalcogenides. However, the method is easily adapted for other cases such as electrons in few-layer black phosphorus or any Schrodinger quasiparticles within the effective mass approximation in semiconductors. We employ the method to revisit Andreev reflection in mono-, bi-, and trilayer graphene, where specular-and retro-reflection cases are observed for electrons scattered by a steplike superconducting region. The effect of opening a zero-gap channel across the superconducting region on the electron and hole scattering is also addressed, as an example of the versatility of the technique proposed here.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 3.7
DOI: 10.1103/PHYSREVB.107.165306
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“Ground state of excitons and charged excitons in a quantum well”. Riva C, Peeters FM, Varga K, Physica status solidi: A: applied research
T2 –, 6th International Conference on Optics of Excitons in Confined Systems, (OECS-6), AUG 30-SEP 02, 1999, ASCONA, SWITZERLAND 178, 513 (2000). http://doi.org/10.1002/1521-396X(200003)178:1<513::AID-PSSA513>3.0.CO;2-1
Abstract: A variational calculation of the ground state of a neutral exciton and of positively and negatively charged excitons (trions) in a single quantum well is presented. We study the dependence of the correlation energy and of the binding energy on the well width and on the hole mass. Our results are compared with previous theoretical results and with available experimental data.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Times cited: 16
DOI: 10.1002/1521-396X(200003)178:1<513::AID-PSSA513>3.0.CO;2-1
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“Imperfect fermi gas : kinetic and interaction energies”. Shanenko AA, Physical review : A : atomic, molecular and optical physics 70, 063618 (2004). http://doi.org/10.1103/PhysRevA.70.063618
Abstract: A uniform ground-state three-dimensional Fermi gas with short-range repulsive pairwise interaction is under consideration. Its kinetic and interaction energies are calculated up to the second order of the expansion in the gas parameter. Similar to recent results for an interacting Bose gas, the quantities in question are found to depend on the pairwise interaction through two characteristic lengths: the former, a, is the s-wave scattering length, and the latter, b, is related to a by b=a-m(partial derivativea/partial derivativem), where m stands for the fermion mass. To control the results, we proceed in two independent ways. The first involves the Hellmann-Feynman theorem applied to derive the kinetic and interaction energies from the total-energy expansion in the gas parameter first found by Huang and Yang. The second way operates with in-medium pair wave functions and allows one to calculate the quantities of interest “from scratch.” The results of the present investigation, taken together with those of the recent consideration of a dilute Bose gas, make it possible to conclude that the pairwise interaction in a quantum gas has an essential and nontrivial effect on the kinetic energy, which is not the case for a classical many-particle system.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.925
DOI: 10.1103/PhysRevA.70.063618
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“Phonon dispersions and piezoelectricity in bulk and multilayers of hexagonal boron nitride”. Michel KH, Verberck B, Physical review : B : condensed matter and materials physics 83, 115328 (2011). http://doi.org/10.1103/PhysRevB.83.115328
Abstract: A unified theory of phonon dispersions and piezoelectricity in bulk and multilayers of hexagonal boron nitride (h-BN) is derived. The dynamical matrix is calculated on the basis of an empirical force constant model of intralayer valence and interlayer van der Waals interactions. Coulomb interactions are calculated by Ewalds method, adapted for the three-dimensional (3D) and the multilayer case. The deformation of the ionic charge distribution with long-wave lattice displacements is taken into account. Special attention is devoted to the nonanalytic long-range Coulomb contribution to the dynamical matrix which is different for the 3D crystal and the multilayer case. Consequently there is a splitting of the transverse optical (TO) and longitudinal optical (LO) phonon branches of E1u symmetry and a discontinuity of the A2u branch at the Γ point in 3D h-BN. No such splitting and discontinuity at Γ are present in multilayer crystals with a finite number N of layers. There a diverging bundle of N overbending optical phonon branches emerges from Γ. Borns long-wave theory is applied and extended for the study of piezoelectricity in layered crystals. While 3D h-BN and h-BN multilayers with an even number of layers (symmetry D6h) are not piezoelectric, multilayers with an uneven number of Nu layers (symmetry D3h) are piezoelectric; the piezoelectric coefficient e1,11 is inversely proportional to Nu.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 82
DOI: 10.1103/PhysRevB.83.115328
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